Fluorine in PDB 4i89: Crystal Structure of Transthyretin in Complex with Diflunisal at Acidic pH

The structure of Crystal Structure of Transthyretin in Complex with Diflunisal at Acidic pH, PDB code: 4i89 was solved by G.Zanotti, L.Cendron, C.Folli, P.Florio, B.P.Imbimbo, R.Berni, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.93 / 1.69
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.800, 86.220, 64.320, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 22.2

The binding sites of Fluorine atom in the Crystal Structure of Transthyretin in Complex with Diflunisal at Acidic pH (pdb code 4i89). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Transthyretin in Complex with Diflunisal at Acidic pH, PDB code: 4i89:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Transthyretin in Complex with Diflunisal at Acidic pH


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Transthyretin in Complex with Diflunisal at Acidic pH within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:31.5 occ:0.37 FAT A:1FL201 0.0 31.5 0.4 CAN A:1FL201 1.4 31.1 0.4 CAM A:1FL201 2.4 30.9 0.4 CAO A:1FL201 2.4 30.9 0.4 CAI A:1FL201 2.5 27.1 0.4 CAP A:1FL201 2.8 28.8 0.4 CB A:ALA108 3.0 15.7 1.0 CG2 A:THR119 3.1 17.0 1.0 CAF A:1FL201 3.6 30.6 0.4 CAH A:1FL201 3.6 31.1 0.4 CAJ A:1FL201 3.7 23.3 0.4 OAB A:1FL201 3.8 22.8 0.4 CAQ A:1FL201 4.1 27.2 0.4 CAG A:1FL201 4.1 31.1 0.4 CAC A:1FL201 4.2 16.2 0.4 CA A:ALA108 4.3 12.5 1.0 CB A:THR119 4.5 16.9 1.0 C A:ALA108 4.6 13.1 1.0 FAE A:1FL201 4.7 28.6 0.4 CAK A:1FL201 4.8 23.6 0.4 O A:ALA108 4.8 15.8 1.0 CAR A:1FL201 5.0 24.6 0.4

Fluorine binding site 2 out of 4 in the Crystal Structure of Transthyretin in Complex with Diflunisal at Acidic pH


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Transthyretin in Complex with Diflunisal at Acidic pH within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:28.6 occ:0.37 FAE A:1FL201 0.0 28.6 0.4 CAF A:1FL201 1.3 30.6 0.4 CAM A:1FL201 2.4 30.9 0.4 CAG A:1FL201 2.4 31.1 0.4 CE A:LYS15 3.4 33.3 1.0 CAN A:1FL201 3.6 31.1 0.4 CAH A:1FL201 3.6 31.1 0.4 CD A:LYS15 3.7 28.2 1.0 CAO A:1FL201 4.1 30.9 0.4 NZ A:LYS15 4.6 30.5 1.0 FAT A:1FL201 4.7 31.5 0.4 O A:HOH398 4.8 32.1 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Transthyretin in Complex with Diflunisal at Acidic pH


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Transthyretin in Complex with Diflunisal at Acidic pH within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:37.1 occ:0.43 FAT B:1FL201 0.0 37.1 0.4 CAN B:1FL201 1.4 33.8 0.4 CAM B:1FL201 2.4 33.6 0.4 CAO B:1FL201 2.4 31.0 0.4 CAI B:1FL201 2.6 31.9 0.4 CAP B:1FL201 2.9 30.3 0.4 CB B:ALA108 3.0 16.0 1.0 CG2 B:THR119 3.4 23.5 1.0 CAF B:1FL201 3.6 32.8 0.4 CAH B:1FL201 3.6 35.3 0.4 CAJ B:1FL201 3.9 26.6 0.4 OAD B:1FL201 4.0 24.3 0.4 CAG B:1FL201 4.1 34.5 0.4 CAQ B:1FL201 4.2 29.2 0.4 CAC B:1FL201 4.4 20.1 0.4 CA B:ALA108 4.5 11.7 1.0 FAE B:1FL201 4.7 39.9 0.4 CG2 B:VAL121 4.8 20.7 1.0 CB B:THR119 4.8 18.2 1.0 C B:ALA108 5.0 15.8 1.0 CAK B:1FL201 5.0 25.2 0.4

Fluorine binding site 4 out of 4 in the Crystal Structure of Transthyretin in Complex with Diflunisal at Acidic pH


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Transthyretin in Complex with Diflunisal at Acidic pH within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:39.9 occ:0.43 FAE B:1FL201 0.0 39.9 0.4 CAF B:1FL201 1.3 32.8 0.4 CAG B:1FL201 2.4 34.5 0.4 CAM B:1FL201 2.4 33.6 0.4 NZ B:LYS15 3.0 43.9 1.0 CAH B:1FL201 3.6 35.3 0.4 CAN B:1FL201 3.6 33.8 0.4 CE B:LYS15 4.0 32.0 1.0 CAO B:1FL201 4.1 31.0 0.4 CD B:LYS15 4.2 28.2 1.0 O B:HOH389 4.6 34.4 1.0 FAT B:1FL201 4.7 37.1 0.4

G.Zanotti, L.Cendron, C.Folli, P.Florio, B.P.Imbimbo, R.Berni. Structural Evidence For Native State Stabilization of A Conformationally Labile Amyloidogenic Transthyretin Variant By Fibrillogenesis Inhibitors. Febs Lett. V. 587 2325 2013.
ISSN: ISSN 0014-5793
PubMed: 23792159
DOI: 10.1016/J.FEBSLET.2013.06.016